CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-345.449798
Energy at 298.15K	-345.458342
HF Energy	-345.449798
Nuclear repulsion energy	397.747801

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3070	0.00
2	A₁	3367	3045	0.00
3	A₁	1741	1574	0.00
4	A₁	1514	1370	0.00
5	A₁	1204	1089	0.00
6	A₁	1048	948	0.00
7	A₁	923	835	0.00
8	A₁	469	424	0.00
9	A₂	1065	963	0.00
10	A₂	816	738	0.00
11	A₂	565	511	0.00
12	B₁	1072	969	0.00
13	B₁	869	786	0.00
14	B₁	670	606	0.00
15	B₁	241	218	0.00
16	B₂	3393	3068	26.58
17	B₂	3366	3044	34.04
18	B₂	1729	1564	5.33
19	B₂	1522	1377	2.23
20	B₂	1298	1174	1.08
21	B₂	1136	1028	6.17
22	B₂	1035	936	14.18
23	B₂	883	799	8.19
24	E	3387	3063	28.95
24	E	3387	3063	28.95
25	E	3355	3035	4.42
25	E	3355	3035	4.42
26	E	1797	1625	0.03
26	E	1797	1625	0.03
27	E	1425	1289	0.04
27	E	1425	1289	0.04
28	E	1250	1131	2.38
28	E	1250	1131	2.38
29	E	1186	1072	13.74
29	E	1186	1072	13.74
30	E	1077	974	0.03
30	E	1077	974	0.03
31	E	871	788	0.03
31	E	871	788	0.03
32	E	829	750	95.87
32	E	829	750	95.87
33	E	551	498	3.73
33	E	551	498	3.73
34	E	141	127	1.06
34	E	141	127	1.06

Unscaled Zero Point Vibrational Energy (zpe) 32528.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 29418.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*

A	B	C
0.14128	0.04441	0.04441

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.175	0.962
C3	0.000	-1.175	0.962
C4	1.175	0.000	-0.962
C5	-1.175	0.000	-0.962
C6	0.000	0.740	2.214
C7	0.000	-0.740	2.214
C8	0.740	0.000	-2.214
C9	-0.740	0.000	-2.214
H10	0.000	2.195	0.628
H11	0.000	-2.195	0.628
H12	2.195	0.000	-0.628
H13	-2.195	0.000	-0.628
H14	0.000	1.350	3.098
H15	0.000	-1.350	3.098
H16	1.350	0.000	-3.098
H17	-1.350	0.000	-3.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5183	1.5183	1.5183	1.5183	2.3345	2.3345	2.3345	2.3345	2.2829	2.2829	2.2829	2.2829	3.3795	3.3795	3.3795	3.3795
C2	1.5183		2.3495	2.5418	2.5418	1.3253	2.2881	3.4661	3.4661	1.0731	3.3860	2.9539	2.9539	2.1435	3.3074	4.4369	4.4369
C3	1.5183	2.3495		2.5418	2.5418	2.2881	1.3253	3.4661	3.4661	3.3860	1.0731	2.9539	2.9539	3.3074	2.1435	4.4369	4.4369
C4	1.5183	2.5418	2.5418		2.3495	3.4661	3.4661	1.3253	2.2881	2.9539	2.9539	1.0731	3.3860	4.4369	4.4369	2.1435	3.3074
C5	1.5183	2.5418	2.5418	2.3495		3.4661	3.4661	2.2881	1.3253	2.9539	2.9539	3.3860	1.0731	4.4369	4.4369	3.3074	2.1435
C6	2.3345	1.3253	2.2881	3.4661	3.4661		1.4807	4.5500	4.5500	2.1516	3.3361	3.6665	3.6665	1.0741	2.2699	5.5307	5.5307
C7	2.3345	2.2881	1.3253	3.4661	3.4661	1.4807		4.5500	4.5500	3.3361	2.1516	3.6665	3.6665	2.2699	1.0741	5.5307	5.5307
C8	2.3345	3.4661	3.4661	1.3253	2.2881	4.5500	4.5500		1.4807	3.6665	3.6665	2.1516	3.3361	5.5307	5.5307	1.0741	2.2699
C9	2.3345	3.4661	3.4661	2.2881	1.3253	4.5500	4.5500	1.4807		3.6665	3.6665	3.3361	2.1516	5.5307	5.5307	2.2699	1.0741
H10	2.2829	1.0731	3.3860	2.9539	2.9539	2.1516	3.3361	3.6665	3.6665		4.3895	3.3486	3.3486	2.6102	4.3205	4.5306	4.5306
H11	2.2829	3.3860	1.0731	2.9539	2.9539	3.3361	2.1516	3.6665	3.6665	4.3895		3.3486	3.3486	4.3205	2.6102	4.5306	4.5306
H12	2.2829	2.9539	2.9539	1.0731	3.3860	3.6665	3.6665	2.1516	3.3361	3.3486	3.3486		4.3895	4.5306	4.5306	2.6102	4.3205
H13	2.2829	2.9539	2.9539	3.3860	1.0731	3.6665	3.6665	3.3361	2.1516	3.3486	3.3486	4.3895		4.5306	4.5306	4.3205	2.6102
H14	3.3795	2.1435	3.3074	4.4369	4.4369	1.0741	2.2699	5.5307	5.5307	2.6102	4.3205	4.5306	4.5306		2.7004	6.4838	6.4838
H15	3.3795	3.3074	2.1435	4.4369	4.4369	2.2699	1.0741	5.5307	5.5307	4.3205	2.6102	4.5306	4.5306	2.7004		6.4838	6.4838
H16	3.3795	4.4369	4.4369	2.1435	3.3074	5.5307	5.5307	1.0741	2.2699	4.5306	4.5306	2.6102	4.3205	6.4838	6.4838		2.7004
H17	3.3795	4.4369	4.4369	3.3074	2.1435	5.5307	5.5307	2.2699	1.0741	4.5306	4.5306	4.3205	2.6102	6.4838	6.4838	2.7004

picture of spiro[4.4]nona-1,3,6,8-tetraene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	110.176	C1	C2	H10	122.584
C1	C3	C7	110.176	C1	C3	H11	122.584
C1	C4	C8	110.176	C1	C4	H12	122.584
C1	C5	C9	110.176	C1	C5	H13	122.584
C2	C1	C3	101.383	C2	C1	C4	113.661
C2	C1	C5	113.661	C2	C6	C7	109.133
C2	C6	H14	126.272	C3	C1	C4	113.661
C3	C1	C5	113.661	C3	C7	C6	109.133
C3	C7	H15	126.272	C4	C1	C5	101.383
C4	C8	C9	109.133	C4	C8	H16	126.272
C5	C9	C8	109.133	C5	C9	H17	126.272
C6	C2	H10	127.241	C6	C7	H15	124.595
C7	C3	H11	127.241	C7	C6	H14	124.595
C8	C4	H12	127.241	C8	C9	H17	124.595
C9	C5	H13	127.241	C9	C8	H16	124.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.176
3	C	-0.176
4	C	-0.176
5	C	-0.176
6	C	-0.204
7	C	-0.204
8	C	-0.204
9	C	-0.204
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.223
14	H	0.219
15	H	0.219
16	H	0.219
17	H	0.219

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.363	0.000	0.000
y	0.000	-53.363	0.000
z	0.000	0.000	-47.211

Traceless
	x	y	z
x	-3.076	0.000	0.000
y	0.000	-3.076	0.000
z	0.000	0.000	6.152

Polar
3z²-r²	12.305
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.692	0.000	0.000
y	0.000	9.692	0.000
z	0.000	0.000	18.150

<r²> (average value of r²) Å²

<r²>	284.696
(<r²>)^1/2	16.873

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)